3-hydroxy-2-(1-methylindol-3-yl)-4-[(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]-2-yl)methylidene]cyclobut-2-en-1-one

C32H29N2O2+ — CID 72652334

About 3-hydroxy-2-(1-methylindol-3-yl)-4-[(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]-2-yl)methylidene]cyclobut-2-en-1-one

3-hydroxy-2-(1-methylindol-3-yl)-4-[(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]-2-yl)methylidene]cyclobut-2-en-1-one (PubChem CID 72652334) has the molecular formula C32H29N2O2+ and a molecular weight of 473.60 g/mol. Its IUPAC name is 3-hydroxy-2-(1-methylindol-3-yl)-4-[(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]-2-yl)methylidene]cyclobut-2-en-1-one.

Molecular Properties

• Compound Name: 3-hydroxy-2-(1-methylindol-3-yl)-4-[(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]-2-yl)methylidene]cyclobut-2-en-1-one
• PubChem CID: 72652334
• Molecular Formula: C32H29N2O2+
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.22
• IUPAC Name: 3-hydroxy-2-(1-methylindol-3-yl)-4-[(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]-2-yl)methylidene]cyclobut-2-en-1-one
• SMILES: Cn1cc(C2=C(O)C(=CC3=[N+](C)c4ccc5ccccc5c4C34CCCCC4)C2=O)c2ccccc21
• InChI: InChI=1S/C32H28N2O2/c1-33-19-24(22-12-6-7-13-25(22)33)28-30(35)23(31(28)36)18-27-32(16-8-3-9-17-32)29-21-11-5-4-10-20(21)14-15-26(29)34(27)2/h4-7,10-15,18-19H,3,8-9,16-17H2,1-2H3/p+1
• InChIKey: QTSAPVAQSNGWRE-UHFFFAOYSA-O
• XLogP: 6.74
• TPSA: 45.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(1-methylindol-3-yl)-4-[(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]-2-yl)methylidene]cyclobut-2-en-1-one?

The IUPAC name of 3-hydroxy-2-(1-methylindol-3-yl)-4-[(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]-2-yl)methylidene]cyclobut-2-en-1-one (CID 72652334) is 3-hydroxy-2-(1-methylindol-3-yl)-4-[(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]-2-yl)methylidene]cyclobut-2-en-1-one.

What is the SMILES notation for 3-hydroxy-2-(1-methylindol-3-yl)-4-[(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]-2-yl)methylidene]cyclobut-2-en-1-one?

The canonical SMILES for 3-hydroxy-2-(1-methylindol-3-yl)-4-[(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]-2-yl)methylidene]cyclobut-2-en-1-one is Cn1cc(C2=C(O)C(=CC3=[N+](C)c4ccc5ccccc5c4C34CCCCC4)C2=O)c2ccccc21.

What is the InChIKey of 3-hydroxy-2-(1-methylindol-3-yl)-4-[(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]-2-yl)methylidene]cyclobut-2-en-1-one?

The InChIKey is QTSAPVAQSNGWRE-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H28N2O2/c1-33-19-24(22-12-6-7-13-25(22)33)28-30(35)23(31(28)36)18-27-32(16-8-3-9-17-32)29-21-11-5-4-10-20(21)14-15-26(29)34(27)2/h4-7,10-15,18-19H,3,8-9,16-17H2,1-2H3/p+1.

What are the key properties of 3-hydroxy-2-(1-methylindol-3-yl)-4-[(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]-2-yl)methylidene]cyclobut-2-en-1-one?

3-hydroxy-2-(1-methylindol-3-yl)-4-[(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]-2-yl)methylidene]cyclobut-2-en-1-one has a molecular weight of 473.60 g/mol, XLogP of 6.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-2-(1-methylindol-3-yl)-4-[(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]-2-yl)methylidene]cyclobut-2-en-1-one is sourced from PubChem (CID 72652334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).